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ASINEX-ZINC04944074

 MMsINC code: MMs00408655
Type: Ionized
Formula: C11H12N3O3-
SMILES:   o1nc(C(=O)[O-])c(Cc2c(n[nH]c2C)C)c1C
InChI:   InChI=1/C11H13N3O3/c1-5-8(6(2)13-12-5)4-9-7(3)17-14-10(9)11(15)16/h4H2,1-3H3,(H,12,13)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.235 g/mol  logS: -1.59314  SlogP: 0.27723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186905  Sterimol/B1: 2.84452  Sterimol/B2: 3.61278  Sterimol/B3: 5.05883
  Sterimol/B4: 5.18878  Sterimol/L: 11.8029 
 
 Surface and Volume Properties
  Accessible surface: 406.712  Positive charged surface: 206.478  Negative charged surface: 200.234  Volume: 213.375
  Hydrophobic surface: 241.917  Hydrophilic surface: 164.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00408654
ASINEX-ZINC04944074